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PUBCHEM-ZINC03652328

 MMsINC code: MMs03034439
Type: Neutral
Formula: C12H18N2OS
SMILES:   S(C(=O)c1cccnc1)CCN(CC)CC
InChI:   InChI=1/C12H18N2OS/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.355 g/mol  logS: -2.0318  SlogP: 2.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402501  Sterimol/B1: 2.16184  Sterimol/B2: 2.48453  Sterimol/B3: 4.12388
  Sterimol/B4: 6.47104  Sterimol/L: 15.531 
 
 Surface and Volume Properties
  Accessible surface: 488.523  Positive charged surface: 344.146  Negative charged surface: 144.377  Volume: 241.375
  Hydrophobic surface: 367.821  Hydrophilic surface: 120.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03034440
PUBCHEM-ZINC03652328